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ENAMINE-ZINC03225245

 MMsINC code: MMs01315666
Type: Neutral
Formula: C22H20N3+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1cc(ccc1C)C
InChI:   InChI=1/C22H19N3/c1-14-11-12-15(2)17(13-14)22-23-18-8-4-3-7-16(18)21-24-19-9-5-6-10-20(19)25(21)22/h3-13,22-23H,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.423 g/mol  logS: -6.90163  SlogP: 4.80714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351081  Sterimol/B1: 1.969  Sterimol/B2: 3.34799  Sterimol/B3: 7.79112
  Sterimol/B4: 8.67188  Sterimol/L: 13.1861 
 
 Surface and Volume Properties
  Accessible surface: 574.687  Positive charged surface: 347.544  Negative charged surface: 227.144  Volume: 334.875
  Hydrophobic surface: 525.235  Hydrophilic surface: 49.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01315667
ENAMINE-ZINC03225245